HfB12
Traditional Materials TRAMP-ID: mp-1001600 · Space group: Fm-3m (#225)
Basic Information
Formula
HfB12
MP-ID
mp-1001600
Elements
2
Sites
13
Density
5.1138
g/cm³
Volume
100.09
ų
Cell a
5.2115
Å
Cell b
5.2115
Å
Cell c
5.2115
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.88 | 4.2552 | 61.1 | (1,1,1) |
| 20.88 | 4.2552 | 61.1 | (1,0,0) |
| 24.15 | 3.6851 | 89.0 | (1,1,0) |
| 34.42 | 2.6057 | 18.1 | (2,1,1) |
| 34.42 | 2.6057 | 36.2 | (1,0,-1) |
| 40.60 | 2.2222 | 10.0 | (2,2,1) |
| 40.60 | 2.2222 | 100.0 | (2,1,0) |
| 40.60 | 2.2222 | 10.0 | (0,1,2) |
| 42.49 | 2.1276 | 27.3 | (2,2,2) |
| 42.49 | 2.1276 | 9.1 | (0,0,2) |
| 49.47 | 1.8425 | 4.7 | (2,2,0) |
| 49.47 | 1.8425 | 9.4 | (2,0,2) |
| 54.25 | 1.6908 | 10.2 | (3,2,2) |
| 54.25 | 1.6908 | 27.2 | (2,0,-1) |
| 54.25 | 1.6908 | 3.4 | (1,0,-2) |
| 55.78 | 1.6480 | 5.0 | (2,3,1) |
| 55.78 | 1.6480 | 20.0 | (3,2,1) |
| 55.78 | 1.6480 | 5.0 | (2,1,-1) |
| 61.65 | 1.5044 | 5.7 | (3,3,2) |
| 61.65 | 1.5044 | 14.4 | (3,1,0) |
| 61.65 | 1.5044 | 14.4 | (3,0,1) |
| 65.85 | 1.4184 | 3.6 | (3,3,1) |
| 65.85 | 1.4184 | 8.1 | (0,3,0) |
| 65.85 | 1.4184 | 8.7 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.19391
eV/atom
Energy/atom
-10.44835
eV/atom
Energy above Hull
0.0564
eV/atom
Uncorrected Energy
-10.4483
eV/atom
Volume/atom
7.70
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.923
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.643
Family
Binary Alloy
Matrix Element
B · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001600
Reference Citation
The crystal structure and related material properties of HfB12 were obtained from the Materials Project database (MP-ID: mp-1001600, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_HfB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21148411
_cell_length_b 5.21148472
_cell_length_c 5.21148346
_cell_angle_alpha 59.99999519
_cell_angle_beta 59.99999128
_cell_angle_gamma 59.99999077
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfB12
_chemical_formula_sum 'Hf1 B12'
_cell_volume 100.08504247
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 -0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.83956958 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.83956958 1.0
B B3 1 0.83956958 0.16043042 0.50000000 1.0
B B4 1 0.50000000 0.83956958 0.16043042 1.0
B B5 1 0.50000000 0.16043042 0.83956958 1.0
B B6 1 0.50000000 0.83956958 0.50000000 1.0
B B7 1 0.83956958 0.50000000 0.16043042 1.0
B B8 1 0.16043042 0.83956958 0.50000000 1.0
B B9 1 0.50000000 0.16043042 0.50000000 1.0
B B10 1 0.16043042 0.50000000 0.83956958 1.0
B B11 1 0.50000000 0.50000000 0.16043042 1.0
B B12 1 0.16043042 0.50000000 0.50000000 1.0
